Information card for entry 4065542

Structure parameters

• Formula: C44 H52 Cl2 F12 O P2 Ru Sb2
• Calculated formula: C44 H52 Cl2 F12 O P2 Ru Sb2
• SMILES: [Ru]123456([P](c7ccccc7)(c7ccccc7)[C@@H](C[P]1(c1ccccc1)c1ccccc1)C)([c]1([c]6([c]5([c]4([c]3([c]21C)C)C)C)C)C)[O]=CC(C)=C.[Sb](F)(F)(F)(F)(F)[F-].[Sb](F)(F)([F-])(F)(F)F.C(Cl)Cl
• Title of publication: Enantioselective Diels‒Alder Reactions Catalyzed by Well-Defined Arene‒Ruthenium Complexes. Relationship between Catalyst Structure and Enantioselectivity
• Authors of publication: Carmona, Daniel; Lamata, M. Pilar; Viguri, Fernando; Barba, Carmen; Lahoz, Fernando J.; García-Orduña, Pilar; Oro, Luis A.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 24
• Pages of publication: 6726
• a: 13.0548 ± 0.001 Å
• b: 13.3427 ± 0.001 Å
• c: 14.2143 ± 0.0011 Å
• α: 90°
• β: 100.114 ± 0.002°
• γ: 90°
• Cell volume: 2437.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0908
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No